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Título: | The tautomerism of 1H-pyrazole-3(5)-(N-tert-butyl)carboxamide in the solid state and in solution |
Autor: | Claramunt, Rosa M.; García, Ángela; López, Concepción; Trofimenko, Swiatoslaw; Yap, Glenn P. A.; Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID | Fecha de publicación: | ene-2005 | Editor: | John Wiley & Sons | Citación: | Magnetic Resonance in Chemistry 43(1): 89-91 (2005) | Resumen: | The X-ray crystal structure of 1H-pyrazole-3-(N-tert-butyl)-carboxamide was determined. In the solid state, the 13C and 15N CP/MAS NMR spectra correspond to this tautomer. In solution, both tautomers are present in a ratio that depends on the temperature (at 293 K, 90% 3-substituted/10% 5-substituted). Some unusual 1H, 1H couplings involving the NH proton were observed. DFT (GIAO) calculations were carried out. Copyright © 2004 John Wiley & Sons, Ltd. | Versión del editor: | https://doi.org/10.1002/mrc.1481 | URI: | http://hdl.handle.net/10261/82012 | DOI: | 10.1002/mrc.1481 | ISSN: | 0749-1581 | E-ISSN: | 1097-458X |
Aparece en las colecciones: | (IQM) Artículos |
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